# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' tt488 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 888.76 _exptl_crystal_F_000 4432.00 _shelx_F_squared_multiplier 1.000 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 4 0 0 200.02 2886.66 69.36 x 6 0 0 91601.31 94479.30 415.49 o 8 0 0 31428.89 45253.81 339.81 o 10 0 0 7761.41 6092.93 134.28 o 12 0 0 37830.23 41881.73 427.48 o 14 0 0 44039.63 52544.34 507.03 o 16 0 0 74116.80 72249.01 627.53 o 18 0 0 110.00 -62.85 143.15 o 20 0 0 21033.65 21228.59 447.58 o 22 0 0 1447.81 1572.80 207.13 o 24 0 0 14772.39 15747.05 331.51 o 26 0 0 7767.37 7670.26 285.17 o 28 0 0 3006.47 2906.47 255.07 o 30 0 0 428.80 474.38 234.12 o 3 1 0 24179.57 39783.79 208.36 o 5 1 0 398864.41 381703.63 759.17 o 7 1 0 21663.35 19134.61 229.50 o 9 1 0 39289.46 30113.34 309.14 o 11 1 0 66841.82 62541.95 476.27 o 13 1 0 40058.83 40510.12 445.12 o 15 1 0 26724.82 28941.50 407.66 o 17 1 0 14665.06 14641.55 349.44 o 19 1 0 14864.06 14389.88 383.22 o 21 1 0 80.51 39.26 142.12 o 23 1 0 87.92 -156.27 215.06 o 25 1 0 2522.09 2293.57 241.29 o 27 1 0 1186.34 1331.79 226.48 o 29 1 0 4605.64 4571.47 299.05 o 0 2 0 37576.20 52897.08 254.32 o 2 2 0 57514.71 38882.21 230.16 o 4 2 0 13280.19 19015.80 194.87 o 6 2 0 11683.54 11069.71 193.92 o 8 2 0 14428.51 17480.74 235.54 o 10 2 0 17437.77 19390.43 282.34 o 12 2 0 33205.25 30038.79 383.31 o 14 2 0 3197.16 3360.19 153.16 o 16 2 0 39242.38 42931.84 509.20 o 18 2 0 2881.23 3194.86 184.01 o 20 2 0 59.93 117.58 181.84 o 22 2 0 1186.82 1234.97 202.98 o 24 2 0 826.46 826.74 199.58 o 26 2 0 3072.67 3153.34 258.75 o 28 2 0 1476.54 1614.51 244.41 o 30 2 0 3563.70 3420.96 294.71 o 1 3 0 196.59 -27.55 61.62 o 3 3 0 39525.29 44421.22 297.82 o 5 3 0 3124.07 2479.56 73.42 o 7 3 0 2553.48 3399.44 100.31 o 9 3 0 11302.05 8981.01 221.29 o 11 3 0 6.90 103.99 102.10 o 13 3 0 25339.20 25555.84 373.22 o 15 3 0 14685.35 13305.61 326.03 o 17 3 0 96.09 -145.04 166.46 o 19 3 0 2265.61 2194.58 189.96 o 21 3 0 1428.39 1462.67 195.05 o 23 3 0 14432.38 14353.08 323.86 o 25 3 0 180.86 -187.69 241.58 o 27 3 0 213.56 -757.57 304.42 o 29 3 0 721.00 444.09 239.50 o 0 4 0 177665.64 159625.84 589.13 o 2 4 0 70.58 68.79 83.04 o 4 4 0 5645.77 4794.27 110.60 o 6 4 0 3458.19 4484.65 119.28 o 8 4 0 7002.11 8743.86 235.54 o 10 4 0 3566.85 4245.15 152.12 o 12 4 0 1465.86 956.87 129.28 o 14 4 0 1827.43 1254.50 139.28 o 16 4 0 326.88 -86.63 147.49 o 18 4 0 955.87 689.82 166.18 o 20 4 0 4101.24 4480.50 217.99 o 22 4 0 13284.88 13263.15 311.31 o 24 4 0 6176.06 6189.19 265.83 o 26 4 0 2749.11 2619.22 245.26 o 28 4 0 262.17 197.04 199.21 o 1 5 0 14470.46 12482.55 226.48 o 3 5 0 1386.03 1213.55 85.59 o 5 5 0 6454.96 6252.22 155.42 o 7 5 0 8995.44 6772.65 166.84 o 9 5 0 5517.89 4794.27 161.65 o 11 5 0 3684.01 3774.64 154.76 o 13 5 0 3113.63 3785.97 158.82 o 15 5 0 13975.87 16220.87 359.91 o 17 5 0 1533.84 1691.89 181.94 o 19 5 0 126.33 38.88 135.23 o 21 5 0 4978.84 5608.93 248.47 o 23 5 0 4627.34 4521.74 247.90 o 25 5 0 1407.56 1441.63 221.57 o 27 5 0 1530.17 1192.22 235.44 o 0 6 0 3930.68 5462.66 154.38 o 2 6 0 2862.02 1224.21 126.83 o 4 6 0 8578.91 9174.17 264.79 o 6 6 0 1457.28 2016.98 146.27 o 8 6 0 8736.41 11264.48 286.87 o 10 6 0 710.70 56.15 122.96 o 12 6 0 310.29 406.06 121.35 o 14 6 0 5116.96 4650.74 184.39 o 16 6 0 6707.96 7110.48 222.80 o 18 6 0 100.60 324.05 159.29 o 20 6 0 1456.50 1791.92 213.27 o 22 6 0 2095.44 2272.99 225.53 o 24 6 0 2855.15 2317.16 239.60 o 26 6 0 14.43 -145.70 174.29 o 28 6 0 2178.29 2106.25 259.41 o 1 7 0 3013.14 4070.86 156.84 o 3 7 0 30484.48 34677.45 423.33 o 5 7 0 12026.81 11612.78 291.31 o 7 7 0 3339.20 4181.36 158.91 o 9 7 0 319.84 263.09 120.60 o 11 7 0 8148.97 9010.17 209.96 o 13 7 0 24317.09 23487.81 423.70 o 15 7 0 11932.49 13433.48 377.37 o 17 7 0 146.52 -266.11 209.49 o 19 7 0 12.71 28.59 128.72 o 21 7 0 1139.17 1483.91 205.91 o 23 7 0 871.47 1298.38 221.38 o 25 7 0 199.91 199.68 240.44 o 27 7 0 19.62 0.00 0.94 o 0 8 0 2561.79 1712.18 134.75 o 2 8 0 8500.44 7298.27 183.73 o 4 8 0 12189.58 12141.70 304.61 o 6 8 0 3534.05 2528.82 157.59 o 8 8 0 4461.94 4161.54 170.43 o 10 8 0 621.22 482.40 147.12 o 12 8 0 57004.26 59566.68 659.81 o 14 8 0 7517.37 8256.84 251.20 o 16 8 0 427.88 174.48 162.31 o 18 8 0 1305.21 1050.29 205.06 o 20 8 0 1226.82 1173.16 204.11 o 22 8 0 5591.46 5636.58 267.53 o 24 8 0 2911.20 3367.26 256.68 o 26 8 0 157.70 134.85 187.60 o 1 9 0 1039.07 1162.68 140.32 o 3 9 0 14056.93 14589.56 348.78 o 5 9 0 89.94 437.67 137.49 o 7 9 0 38688.27 41292.89 549.30 o 9 9 0 3157.22 3013.49 195.62 o 11 9 0 4704.60 5449.07 226.76 o 13 9 0 27716.38 27344.17 528.26 o 15 9 0 719.25 436.35 197.60 o 17 9 0 2019.33 1951.30 217.14 o 19 9 0 32.51 105.31 198.55 o 21 9 0 1404.60 1493.44 216.10 o 23 9 0 2605.07 2909.78 255.17 o 25 9 0 92.22 41.62 139.10 o 0 10 0 7440.40 7941.66 224.50 o 2 10 0 35.32 386.52 141.36 o 4 10 0 28053.90 29688.41 497.50 o 6 10 0 13416.04 13683.93 395.30 o 8 10 0 17671.68 18552.74 451.92 o 10 10 0 2900.81 3067.65 214.40 o 12 10 0 12915.27 13511.99 307.07 o 14 10 0 1717.14 1572.80 214.40 o 16 10 0 956.15 559.50 197.60 o 18 10 0 1.74 -33.31 140.51 o 20 10 0 82.71 -359.25 272.53 o 22 10 0 562.72 252.24 202.98 o 1 11 0 4782.55 4546.56 223.74 o 3 11 0 7234.74 7261.56 261.77 o 5 11 0 4742.69 5255.81 231.57 o 7 11 0 3286.98 3370.85 221.19 o 9 11 0 225.98 173.63 216.95 o 11 11 0 46.63 -72.38 175.62 o 13 11 0 36.81 -199.68 160.61 o 15 11 0 302.74 423.61 187.13 o 17 11 0 1987.82 2541.18 241.58 o 19 11 0 9962.76 9936.75 330.75 o 21 11 0 382.74 409.83 215.15 o 0 12 0 9303.02 9440.95 274.61 o 2 12 0 115.77 384.07 178.16 o 4 12 0 212.97 149.48 212.61 o 6 12 0 1492.26 1992.26 211.19 o 8 12 0 14510.07 15379.21 327.64 o 10 12 0 5478.86 6184.37 265.73 o 12 12 0 1751.36 1846.93 221.76 o 14 12 0 360.34 566.76 194.49 o 16 12 0 3331.23 3381.51 253.66 o 18 12 0 26.52 78.80 197.98 o 20 12 0 7261.23 7488.42 324.34 o 1 13 0 1376.14 1553.36 196.09 o 3 13 0 673.83 678.59 188.83 o 5 13 0 53.83 25.10 124.00 o 7 13 0 294.06 94.27 190.81 o 9 13 0 10142.23 9339.69 302.82 o 11 13 0 7316.57 6914.96 291.21 o 13 13 0 466.80 355.76 190.05 o 15 13 0 2805.50 3125.78 254.22 o 17 13 0 431.52 41.62 175.62 o 0 14 0 5729.78 5794.55 271.21 o 2 14 0 675.48 730.77 199.30 o 4 14 0 423.63 191.94 232.33 o 6 14 0 43.44 65.30 138.53 o 8 14 0 12.06 -542.23 260.36 o 10 14 0 167.66 -280.27 253.00 o 12 14 0 144.68 91.25 208.36 o 14 14 0 110.44 -505.61 280.46 o 1 15 0 0.02 -739.07 277.25 o 3 15 0 1100.41 1276.40 221.67 o 5 15 0 444.93 585.92 209.68 o 7 15 0 711.96 833.82 225.35 o 9 15 0 31.31 -325.19 206.10 o 0 16 0 649.36 783.14 221.76 o -29 1 1 1708.87 1894.78 256.77 o -27 1 1 1514.97 1003.11 227.71 o -25 1 1 2982.63 2597.24 234.78 o -23 1 1 732.49 653.20 194.68 o -21 1 1 855.14 897.04 182.22 o -19 1 1 21855.69 22491.11 451.45 o -17 1 1 6358.02 6354.61 195.90 o -15 1 1 2785.40 3558.92 157.59 o -13 1 1 1663.24 2424.83 151.27 o -11 1 1 6004.78 5752.55 149.10 o -9 1 1 28663.81 31700.95 317.26 o -7 1 1 357727.91 391905.63 884.59 o -5 1 1 31632.77 28993.78 219.68 o -3 1 1 7126.10 9103.68 105.50 o 3 1 1 6211.54 4773.04 106.16 o 5 1 1 27290.12 25096.28 223.84 o 7 1 1 35163.24 41668.28 313.48 o 9 1 1 1217.43 1929.69 86.34 o 11 1 1 3828.12 3977.34 120.13 o 13 1 1 22162.73 21769.12 344.44 o 15 1 1 9792.75 11179.92 298.86 o 17 1 1 36394.32 37811.44 501.74 o 19 1 1 160.53 423.61 159.29 o 21 1 1 197.26 608.47 172.78 o 23 1 1 310.12 513.92 192.22 o 25 1 1 9145.83 7887.02 283.76 o 27 1 1 15.08 0.00 0.94 o 29 1 1 143.20 -128.53 183.16 o -30 2 1 5585.73 6213.44 319.62 o -28 2 1 5158.41 5540.14 283.57 o -26 2 1 251.71 -165.71 231.67 o -24 2 1 581.51 623.76 204.11 o -22 2 1 3.61 123.62 202.89 o -20 2 1 5217.50 4521.74 214.87 o -18 2 1 17430.97 19347.68 401.62 o -16 2 1 4737.29 5766.52 181.94 o -14 2 1 9639.18 10382.63 281.68 o -12 2 1 7148.94 6843.61 177.88 o -10 2 1 18389.40 12243.43 244.69 o -8 2 1 116.26 651.69 64.26 o -6 2 1 286766.47 273359.97 738.79 o -4 2 1 1537.77 1656.69 62.56 o -2 2 1 4044.36 7167.57 124.85 o 0 2 1 122.30 931.58 31.79 o 2 2 1 3205.89 977.92 53.79 o 4 2 1 1616.34 1411.43 62.28 o 6 2 1 8026.72 7799.92 162.78 o 8 2 1 394.76 -44.82 81.91 o 10 2 1 5931.52 3915.62 115.32 o 12 2 1 6194.97 4854.00 158.35 o 14 2 1 25428.56 26778.16 392.09 o 16 2 1 32088.31 33206.10 470.23 o 18 2 1 5607.52 6150.59 212.04 o 20 2 1 4548.10 4781.53 216.66 o 22 2 1 1826.30 1397.66 213.64 o 24 2 1 2486.03 3098.32 229.12 o 26 2 1 20108.99 19656.54 551.29 o 28 2 1 1418.04 1383.88 239.97 o -29 3 1 15657.09 14419.42 391.05 o -27 3 1 1079.06 1171.08 231.29 o -25 3 1 1355.29 1624.32 220.34 o -23 3 1 13.93 132.68 207.42 o -21 3 1 18.31 105.31 182.79 o -19 3 1 1827.00 1669.24 180.71 o -17 3 1 1683.93 1876.09 159.67 o -15 3 1 15.38 -53.41 118.62 o -13 3 1 3797.72 3184.48 155.99 o -11 3 1 5250.09 6242.50 160.23 o -9 3 1 8357.09 6606.85 139.85 o -7 3 1 1003.11 2334.90 74.17 o -5 3 1 8255.72 10915.13 179.77 o -3 3 1 47530.51 42639.58 304.52 o -1 3 1 3464.86 7382.45 147.78 o 1 3 1 24005.08 31931.11 252.52 o 3 3 1 10.30 183.54 54.92 o 5 3 1 25115.96 24037.11 247.62 o 7 3 1 52.41 530.81 69.36 o 9 3 1 5567.80 4807.01 136.26 o 11 3 1 12046.78 16220.87 305.18 o 13 3 1 5424.59 6150.59 168.63 o 15 3 1 10401.79 11401.87 301.78 o 17 3 1 24842.71 24950.57 436.73 o 19 3 1 643.33 979.90 173.07 o 21 3 1 3972.58 4000.65 233.18 o 23 3 1 517.73 779.75 199.02 o 25 3 1 20729.70 19458.94 531.38 o 27 3 1 12860.85 12551.25 351.04 o 29 3 1 380.36 702.84 232.90 o -28 4 1 434.83 165.71 251.49 o -26 4 1 2603.23 2252.52 247.90 o -24 4 1 201.87 -62.85 170.90 o -22 4 1 66.62 103.99 151.65 o -20 4 1 5131.70 5390.28 225.53 o -18 4 1 1240.97 1263.18 163.73 o -16 4 1 24483.40 24314.17 421.53 o -14 4 1 14912.25 15723.93 323.58 o -12 4 1 7407.26 8975.25 261.96 o -10 4 1 369.39 -60.87 119.37 o -8 4 1 4314.79 8251.18 223.27 o -6 4 1 25401.00 27680.49 306.69 o -4 4 1 1584.07 1393.03 73.42 o -2 4 1 12143.33 9536.63 174.01 o 0 4 1 5509.44 2827.10 63.51 o 2 4 1 126.67 1044.35 63.51 o 4 4 1 2487.71 3071.05 98.71 o 6 4 1 8209.43 8911.27 202.98 o 8 4 1 10288.72 11408.38 249.41 o 10 4 1 33721.43 28245.46 371.71 o 12 4 1 9955.54 10851.06 275.17 o 14 4 1 5423.37 6054.62 176.84 o 16 4 1 4799.92 4811.35 187.51 o 18 4 1 2955.96 3261.20 196.47 o 20 4 1 3696.34 4464.08 221.67 o 22 4 1 39.40 414.83 190.24 o 24 4 1 35.24 -154.01 218.83 o 26 4 1 3744.20 3518.72 262.43 o 28 4 1 296.02 190.24 272.06 o -29 5 1 492.83 187.69 268.47 o -27 5 1 1522.47 2089.36 233.08 o -25 5 1 111.14 -259.13 183.92 o -23 5 1 5510.97 5968.84 256.30 o -21 5 1 419.05 345.38 182.69 o -19 5 1 2011.13 2293.57 194.21 o -17 5 1 19935.51 20996.54 427.29 o -15 5 1 860.87 1020.66 145.23 o -13 5 1 33349.26 30853.46 431.63 o -11 5 1 4147.83 5738.59 162.88 o -9 5 1 8061.02 9292.23 260.54 o -7 5 1 43561.30 38579.86 410.30 o -5 5 1 17463.07 17286.35 290.84 o -3 5 1 13659.34 11063.29 219.68 o -1 5 1 6757.56 9016.02 198.36 o 1 5 1 873.37 600.92 72.28 o 3 5 1 8659.21 5655.07 134.00 o 5 5 1 25036.62 26118.73 327.64 o 7 5 1 7332.58 9482.75 251.30 o 9 5 1 8.87 -80.97 127.21 o 11 5 1 260.69 553.74 122.86 o 13 5 1 42727.14 41881.73 502.97 o 15 5 1 1487.89 1823.25 167.88 o 17 5 1 5939.26 6487.57 217.70 o 19 5 1 4079.29 4035.66 214.68 o 21 5 1 2313.37 2308.29 224.31 o 23 5 1 6327.51 6354.61 254.69 o 25 5 1 61.87 125.04 217.04 o 27 5 1 3.54 -473.06 291.31 o -28 6 1 31.38 71.91 202.13 o -26 6 1 1294.67 1973.10 231.95 o -24 6 1 2477.38 2762.57 232.52 o -22 6 1 14098.82 13943.81 319.24 o -20 6 1 212.12 134.09 204.96 o -18 6 1 2919.16 3071.05 200.91 o -16 6 1 20959.93 20686.08 424.18 o -14 6 1 6870.44 6661.87 195.53 o -12 6 1 9904.03 10170.87 284.99 o -10 6 1 7.05 73.42 125.32 o -8 6 1 7572.36 7947.13 180.71 o -6 6 1 50717.88 50771.02 484.48 o -4 6 1 2209.74 2352.73 116.26 o -2 6 1 582.68 581.48 99.27 o 0 6 1 3877.99 6648.73 111.54 o 2 6 1 113190.14 124148.83 692.74 o 4 6 1 112440.89 114203.69 664.43 o 6 6 1 2338.31 3071.05 149.85 o 8 6 1 12671.61 15677.79 315.37 o 10 6 1 6489.10 5057.27 165.99 o 12 6 1 20298.97 19889.82 381.24 o 14 6 1 21228.63 22316.44 422.19 o 16 6 1 171.31 -53.03 141.36 o 18 6 1 372.56 46.05 150.99 o 20 6 1 10607.90 11251.45 299.80 o 22 6 1 3705.70 3714.53 232.14 o 24 6 1 1899.21 1797.11 237.05 o 26 6 1 144.47 -199.68 240.44 o -27 7 1 510.06 372.18 216.85 o -25 7 1 3153.22 2749.64 241.58 o -23 7 1 1130.70 1327.35 212.61 o -21 7 1 14677.29 14663.92 327.36 o -19 7 1 83.14 -112.30 198.55 o -17 7 1 150.00 0.00 0.94 o -15 7 1 554.92 587.43 163.82 o -13 7 1 29288.97 29593.20 475.60 o -11 7 1 314.95 449.28 131.55 o -9 7 1 6295.96 7063.96 185.90 o -7 7 1 23976.96 22014.56 364.63 o -5 7 1 6337.40 6448.03 172.69 o -3 7 1 668.95 1356.61 138.06 o -1 7 1 1173.33 759.27 132.02 o 1 7 1 35499.71 36908.92 424.93 o 3 7 1 94143.09 85884.05 630.18 o 5 7 1 30946.74 31602.62 415.02 o 7 7 1 17817.75 17790.83 344.15 o 9 7 1 11136.28 12897.76 306.97 o 11 7 1 1149.53 1177.41 147.59 o 13 7 1 15997.06 15234.74 379.16 o 15 7 1 7803.83 8318.37 235.35 o 17 7 1 2576.11 2600.35 206.76 o 19 7 1 8552.12 8732.45 275.55 o 21 7 1 1311.03 1338.58 211.29 o 23 7 1 8603.81 9016.02 309.14 o 25 7 1 260.77 -824.95 319.43 o -26 8 1 2590.26 2801.45 273.19 o -24 8 1 199.48 -139.19 221.76 o -22 8 1 1171.55 1018.68 215.72 o -20 8 1 575.18 605.45 187.41 o -18 8 1 759.37 477.02 187.88 o -16 8 1 10933.36 11089.14 271.77 o -14 8 1 3544.19 3388.69 200.24 o -12 8 1 2883.12 3606.67 202.89 o -10 8 1 12581.66 12386.58 341.89 o -8 8 1 1151.21 1008.96 142.49 o -6 8 1 2216.57 1269.79 157.59 o -4 8 1 2703.04 3651.12 159.67 o -2 8 1 16245.94 15716.29 331.22 o 0 8 1 826.75 308.50 196.56 o 2 8 1 521.57 529.39 122.96 o 4 8 1 17929.72 18029.20 354.72 o 6 8 1 4287.92 3577.23 161.65 o 8 8 1 1716.74 1758.23 152.02 o 10 8 1 6874.50 6833.52 213.27 o 12 8 1 2612.72 3084.73 197.89 o 14 8 1 98.61 137.68 186.00 o 16 8 1 1102.26 1367.93 197.70 o 18 8 1 1552.64 1833.72 215.72 o 20 8 1 1923.98 1781.54 225.63 o 22 8 1 9212.37 9051.03 303.95 o 24 8 1 488.50 -114.28 232.52 o -25 9 1 648.63 163.35 258.28 o -23 9 1 153.91 -243.56 186.00 o -21 9 1 58.17 147.21 211.00 o -19 9 1 1672.46 1443.99 207.79 o -17 9 1 670.46 294.89 189.86 o -15 9 1 25351.57 27161.57 556.95 o -13 9 1 5607.29 5242.41 235.73 o -11 9 1 4107.60 4617.24 212.89 o -9 9 1 13141.29 13405.08 369.91 o -7 9 1 263.33 358.12 145.32 o -5 9 1 195.12 -91.82 139.57 o -3 9 1 502.03 99.65 139.85 o -1 9 1 7.88 12.93 60.02 o 1 9 1 14427.95 15143.87 347.83 o 3 9 1 2785.89 2896.57 162.03 o 5 9 1 55.67 397.47 133.53 o 7 9 1 18792.98 19673.81 422.29 o 9 9 1 15283.27 15265.13 402.28 o 11 9 1 171.74 -243.56 206.10 o 13 9 1 1411.49 1536.47 199.87 o 15 9 1 5496.88 6512.30 252.90 o 17 9 1 6215.97 6950.81 266.40 o 19 9 1 11.39 311.97 171.46 o 21 9 1 993.83 1137.68 219.68 o 23 9 1 232.62 542.23 208.83 o -22 10 1 1667.76 1742.85 236.01 o -20 10 1 2975.94 3449.74 245.35 o -18 10 1 1826.22 1868.07 217.70 o -16 10 1 1757.25 1139.75 211.57 o -14 10 1 106.26 201.38 237.14 o -12 10 1 1405.86 1651.69 214.78 o 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